Extending the vibrational self-consistent method: Using a partially separable wave function for calculating anharmonic vibrational states of polyatomic molecules

N. J. Wright*, R. B. Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

The vibrational self-consistent-field (VSCF) method was extended using a partially separable wave function for the calculation of anharmonic vibrational states of polyatomic molecules. The method analyzed the correlation effects between modes in VSCF calculations in which some modes were treated as mutually fully correlated and some as separable. The explicitly coupled modes were chosen on the physical ground.

Original languageEnglish
Pages (from-to)8763-8768
Number of pages6
JournalJournal of Chemical Physics
Volume114
Issue number20
DOIs
StatePublished - 22 May 2001

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